3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 0 0 0 0 0 0999 V2000
10.3461 2.5817 -0.0698 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2895 0.5063 -0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6236 2.0622 0.5104 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4164 -0.1900 0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -2.2813 -0.5299 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 0.5275 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8528 -1.4263 0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3231 -0.0073 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 1.9630 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6871 0.5956 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6533 2.5029 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1121 -0.2364 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9437 2.6281 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8870 0.3526 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -0.4357 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1818 -1.5502 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 -1.7473 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0242 -2.3230 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7231 -1.3215 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 -1.3988 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -0.3746 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 -0.2388 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 -1.5865 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 -2.6291 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -2.7419 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0575 -0.1482 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3391 0.5135 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3916 0.0362 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5260 1.6301 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6307 0.6756 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7651 2.2696 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8174 1.7924 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4101 -1.0984 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0504 0.2421 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5921 2.2464 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 2.4323 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0272 0.2052 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4086 0.2646 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6015 3.5984 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9605 2.1742 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6592 2.3284 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3362 2.3127 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9034 3.7229 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7979 1.3640 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1373 -1.9950 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 -3.3418 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.6751 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 0.7287 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -3.5269 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -3.7022 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 1.5170 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2665 -0.8309 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 2.0196 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4416 0.2932 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8974 3.1371 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 17 1 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
6 51 1 0 0 0 0
7 23 1 0 0 0 0
7 26 2 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
4.2 InChl
InChI=1S/C25H23ClN6/c1-31-10-12-32(13-11-31)19-7-9-21-23(15-19)30-25(28-21)17-4-8-20-22(14-17)29-24(27-20)16-2-5-18(26)6-3-16/h2-9,14-15H,10-13H2,1H3,(H,27,29)(H,28,30)
4.3 InChlKey
QXGLWDFFMBHOFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
